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Results for “machine-learned potentials”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

On ultrafast x-ray scattering methods for magnetism

With the introduction of x-ray free electron laser sources around the world, new scientific approaches for visualizing matter at fundamental length and time-scales have become possible. As it relates to magnetism and ‘magnetic-type’ systems, advanced methods are being developed for studying ultrafast magnetic responses on the time-scales at which they occur. We describe three capabilities which have the potential to seed new directions in this area and present original results from each: pump-probe x-ray scattering with low energy excitation, x-ray photon fluctuation spectroscopy, and ultrafast diffuse x-ray scattering. By combining these experimental techniques with advanced modeling together with machine learning, we describe how the combination of these domains allows for a new understanding in the field of magnetism. Finally, we give an outlook for future areas of investigation and the newly developed instruments which will take us there.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hamiltonian learning using machine-learning models trained with continuous measurements

Here, we build upon recent work on the use of machine-learning models to estimate Hamiltonian parameters using continuous weak measurement of qubits as input. We consider two settings for the training of our model: (1) supervised learning, where the weak-measurement training record can be labeled with known Hamiltonian parameters, and (2) unsupervised learning, where no labels are available. The first has the advantage of not requiring an explicit representation of the quantum state, thus potentially scaling very favorably to a larger number of qubits. The second requires the implementation of a physical model to map the Hamiltonian parameters to a measurement record, which we implement using an integrator of the physical model with a recurrent neural network to provide a model-free correction at every time step to account for small effects not captured by the physical model. We test our construction on a system of two qubits and demonstrate accurate prediction of multiple physical parameters in both the supervised context and the unsupervised context. We demonstrate that the model benefits from larger training sets, establishing that it is “learning,” and we show robustness regarding errors in the assumed physical model by achieving accurate parameter estimation in the presence of unanticipated single-particle relaxation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Anomaly detection in collider physics via factorized observables

To maximize the discovery potential of high-energy colliders, experimental searches should be sensitive to unforeseen new physics scenarios. This goal has motivated the use of machine learning for unsupervised anomaly detection. In this paper, we introduce a new anomaly detection strategy called : factorized observables for regressing conditional expectations. Our approach is based on the inductive bias of factorization, which is the idea that the physics governing different energy scales can be treated as approximately independent. Assuming factorization holds separately for signal and background processes, the appearance of nontrivial correlations between low- and high-energy observables is a robust indicator of new physics. Under the most restrictive form of factorization, a machine-learned model trained to identify such correlations will in fact converge to the optimal new physics classifier. We test on a benchmark anomaly detection task for the Large Hadron Collider involving collimated sprays of particles called jets. By teasing out correlations between the kinematics and substructure of jets, our method can reliably extract percent-level signal fractions. This strategy for uncovering new physics adds to the growing toolbox of anomaly detection methods for collider physics with a complementary set of assumptions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Learning to Predict Arbitrary Quantum Processes

We present an efficient machine-learning (ML) algorithm for predicting any unknown quantum process ℰ over 𝑛 qubits. For a wide range of distributions 𝒟 on arbitrary 𝑛-qubit states, we show that this ML algorithm can learn to predict any local property of the output from the unknown process ℰ, with a small average error over input states drawn from 𝒟. The ML algorithm is computationally efficient even when the unknown process is a quantum circuit with exponentially many gates. Our algorithm combines efficient procedures for learning properties of an unknown state and for learning a low-degree approximation to an unknown observable. The analysis hinges on proving new norm inequalities, including a quantum analogue of the classical Bohnenblust-Hille inequality, which we derive by giving an improved algorithm for optimizing local Hamiltonians. Numerical experiments on predicting quantum dynamics with evolution time up to 10 6 and system size up to 50 qubits corroborate our proof. Overall, our results highlight the potential for ML models to predict the output of complex quantum dynamics much faster than the time needed to run the process itself.

quantum computation↗
DOE OSTI2024

The ab initio amorphous materials database: Empowering machine learning to decode diffusivity

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex- ploration and design of amorphous materials is hampered by the absence of a com- prehensive database covering a broad chemical space. In this work, we present the largest computed amorphous materials database to date, generated from sys- tematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductiv- ity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching amorphous materials provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in uni- versal machine learning potentials, impacting design beyond that of non-crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Communication-Constrained Robust Control and Learning of Grid-Connected

The electric grid of things (EGoT) promises great potential for innovative grid services by tapping into vast load flexibility. However, the unique characteristics of EGoT, being a part of the cyber-physical electric power system, present both opportunities and challenges, especially concerning supply-demand balancing, stability, and communication constraints. Traditionally, centralized control was employed to ensure balance and stability in power systems. However, with the massive influx of EGoT devices, new strategies are needed to efficiently coordinate and control these distributed devices for optimal grid operations. While some studies have explored efficiency and economic models, there remains a gap in ensuring reliability under everyday operations and resilience during extreme conditions. Addressing this gap, this project develops the technology for an Energy Service Interface (ESI) that includes novel pricing, control, learning, and distributed optimization algorithms, which will enable utilities to recruit EGoT assets for crucial grid services such as load flexibility, voltage regulation, and situation-awareness. The key novelty of the proposed technology is the careful distribution of learning and control functions across utility and EGoT asset owners such that provably efficient and resilient grid operations are attained while respecting communication and information-exchange constraints. Specifically, the project team develops machine-learning enhanced load modeling methods to allow EGoT asset owners to learn their load capability and flexibility, and develops pricing-based and decentralized learning-based control so that asset owners can coordinate to meet system-wide demand-supply balance and reliability goals. For extreme situations involving high-impact, low-probability catastrophic events (termed the “black-sky” events), the team also develops (1) a “Feeder-Operating Center-on-a-Laptop” (FOCAL) software that can assist utility personnel in leveraging EGoT assets to accelerate the service recovery of damaged feeders, and (2) distributed optimization algorithms that can coordinate the operation points of EGoT devices under severe communication constraints. The proposed technology has been extensively tested and evaluated through simulations and on a testbed. In summary, as we transition into a more interconnected and digital power grid era, our project’s findings and developments offer a pivotal step toward guaranteeing both efficiency and resilience in the face of both everyday operations and rare “black-sky” events.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Predicting Failure Using Deep Learning SAND Report

Accurate prediction of ductile failure is critical to Sandia’s NW mission, but the models are computationally heavy. The costs of including high-fidelity physics and mechanics that are germane to the failure mechanisms are often too burdensome for analysts either because of the person-hours it requires to input them or because of the additional computational time, or both. In an effort to deliver analysts a tool for representing these phenomena with minimal impact to their existing workflow, our project sought to develop modern data-driven methods that would add microstructural information to business-as-usual calculations and expedite failure predictions. The goal is a tool that receives as input a structural model with stress and strain fields, as well as a machine-learned model, and output predictions of structural response in time, including failure. As such, our project spent substantial time performing high-fidelity, three-dimensional experiments to elucidate materials mechanisms of void nucleation and evolution. We developed crystal-plasticity finite-element models from the experimental observations to enrich the findings with fields not readily measured. We developed engineering length-scale simulations of replicated test specimens to understand how the engineering fields evolve in the presence of fine-scale defects. Finally, we developed deep learning convolutional neural networks, and graph-based neural networks to encode the findings of the experiments and simulations and make forward predictions in time for structural performance. This project demonstrated the power of data-driven methods for model development, which have the potential to vastly increase both the accuracy and speed of failure predictions. These benefits and the methods necessary to develop them are highlighted in this report. However, many challenges remain to implementing these in real applications, and these are discussed along with potential methods for overcoming them.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗
DOE OSTI2026

Investigation of the Effect of Framework Flexibility on Adsorption in SIFSIX-3-Cu using a Machine-Learned Force Field

Metal-organic frameworks (MOFs) are a promising class of adsorbents. The performance of MOF sorbents relies on high selectivity and low regeneration energy. This work focuses on the use of machine learned force fields (MLFFs) to model adsorption in a flexible MOF, SIFSIX-3-Cu. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies, forces, and stresses, using an iterative sampling scheme combining sampling based on molecular dynamics, Monte Carlo, and geometry optimization to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included in this model. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations using the MLFF predicted adsorption isotherms in good agreement with experimental data for a range of pressures (40 Pa – 104 Pa) in contrast to rigid models, which overpredict CO2 adsorption at low pressures. The improvement was the result of a description of the variability of fluorine-fluorine diagonal distances at adsorption sites. This detailed description of flexibility afforded by the MLFF resulted in more accurate predictions adsorption isotherms when compared to the experimentally measured values. These results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low pressure applications and provide a robust procedure for training MLFF models for MOFs.

Atomistic Simulation↗
DOE OSTI2024

Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery

Molecular recognition is fundamental in biology, underpinning intricate processes through specific protein–ligand interactions. This understanding is pivotal in drug discovery, yet traditional experimental methods face limitations in exploring the vast chemical space. Computational approaches, notably quantitative structure–activity/property relationship analysis, have gained prominence. Molecular fingerprints encode molecular structures and serve as property profiles, which are essential in drug discovery. While two-dimensional (2D) fingerprints are commonly used, three-dimensional (3D) structural interaction fingerprints offer enhanced structural features specific to target proteins. Machine learning models trained on interaction fingerprints enable precise binding prediction. Recent focus has shifted to structure-based predictive modeling, with machine-learning scoring functions excelling due to feature engineering guided by key interactions. Notably, 3D interaction fingerprints are gaining ground due to their robustness. Various structural interaction fingerprints have been developed and used in drug discovery, each with unique capabilities. This review recapitulates the developed structural interaction fingerprints and provides two case studies to illustrate the power of interaction fingerprint-driven machine learning. The first elucidates structure–activity relationships in β2 adrenoceptor ligands, demonstrating the ability to differentiate agonists and antagonists. The second employs a retrosynthesis-based pre-trained molecular representation to predict protein–ligand dissociation rates, offering insights into binding kinetics. Despite remarkable progress, challenges persist in interpreting complex machine learning models built on 3D fingerprints, emphasizing the need for strategies to make predictions interpretable. Binding site plasticity and induced fit effects pose additional complexities. Interaction fingerprints are promising but require continued research to harness their full potential.

3D structural interaction fingerprints↗
DOE OSTI2023

Using Ultrasound Image Augmentation and Ensemble Predictions to Prevent Machine-Learning Model Overfitting

Deep learning predictive models have the potential to simplify and automate medical imaging diagnostics by lowering the skill threshold for image interpretation. However, this requires predictive models that are generalized to handle subject variability as seen clinically. Here, we highlight methods to improve test accuracy of an image classifier model for shrapnel identification using tissue phantom image sets. Using a previously developed image classifier neural network—termed ShrapML—blind test accuracy was less than 70% and was variable depending on the training/test data setup, as determined by a leave one subject out (LOSO) holdout methodology. Introduction of affine transformations for image augmentation or MixUp methodologies to generate additional training sets improved model performance and overall accuracy improved to 75%. Further improvements were made by aggregating predictions across five LOSO holdouts. This was done by bagging confidences or predictions from all LOSOs or the top-3 LOSO confidence models for each image prediction. Top-3 LOSO confidence bagging performed best, with test accuracy improved to greater than 85% accuracy for two different blind tissue phantoms. This was confirmed by gradient-weighted class activation mapping to highlight that the image classifier was tracking shrapnel in the image sets. Overall, data augmentation and ensemble prediction approaches were suitable for creating more generalized predictive models for ultrasound image analysis, a critical step for real-time diagnostic deployment.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2013

Modeling Weather Impact on Airport Arrival Miles-in-Trail Restrictions

When the demand for either a region of airspace or an airport approaches or exceeds the available capacity, miles-in-trail (MIT) restrictions are the most frequently issued traffic management initiatives (TMIs) that are used to mitigate these imbalances. Miles-intrail operations require aircraft in a traffic stream to meet a specific inter-aircraft separation in exchange for maintaining a safe and orderly flow within the stream. This stream of aircraft can be departing an airport, over a common fix, through a sector, on a specific route or arriving at an airport. This study begins by providing a high-level overview of the distribution and causes of arrival MIT restrictions for the top ten airports in the United States. This is followed by an in-depth analysis of the frequency, duration and cause of MIT restrictions impacting the Hartsfield-Jackson Atlanta International Airport (ATL) from 2009 through 2011. Then, machine-learning methods for predicting (1) situations in which MIT restrictions for ATL arrivals are implemented under low demand scenarios, and (2) days in which a large number of MIT restrictions are required to properly manage and control ATL arrivals are presented. More specifically, these predictions were accomplished by using an ensemble of decision trees with Bootstrap aggregation (BDT) and supervised machine learning was used to train the BDT binary classification models. The models were subsequently validated using data cross validation methods. When predicting the occurrence of arrival MIT restrictions under low demand situations, the model was able to achieve over all accuracy rates ranging from 84% to 90%, with false alarm ratios ranging from 10% to 15%. In the second set of studies designed to predict days on which a high number of MIT restrictions were required, overall accuracy rates of 80% were achieved with false alarm ratios of 20%. Overall, the predictions proposed by the model give better MIT usage information than what has been currently provided under current day operations. Traffic flow managers can use these predictions to identify potential MIT restrictions to eliminate (e.g., those occurring during low arrival demand periods), and to determine the days in which a significant number of restrictions may be required

Operation↗
NASA NTRS2016

Multi-Objective Reinforcement Learning for Cognitive Radio-Based Satellite Communications

Previous research on cognitive radios has addressed the performance of various machine-learning and optimization techniques for decision making of terrestrial link properties. In this paper, we present our recent investigations with respect to reinforcement learning that potentially can be employed by future cognitive radios installed onboard satellite communications systems specifically tasked with radio resource management. This work analyzes the performance of learning, reasoning, and decision making while considering multiple objectives for time-varying communications channels, as well as different cross-layer requirements. Based on the urgent demand for increased bandwidth, which is being addressed by the next generation of high-throughput satellites, the performance of cognitive radio is assessed considering links between a geostationary satellite and a fixed ground station operating at Ka-band (26 GHz). Simulation results show multiple objective performance improvements of more than 3.5 times for clear sky conditions and 6.8 times for rain conditions.

software defined radio↗
NASA NTRSDate not supplied

Toward Design Assurance of Machine-Learning Airborne Systems

In recent years, Artificial Intelligence (AI) systems, enabled by Machine Learning (ML)technology, have demonstrated impressive progress and provides historic opportunities for the aviation industry. However, several key aspects of ML technology are not compatible with existing design assurance standards and make certification problematic. In this paper, we present a case study of a visual system with a Deep Neural Network (DNN) intended to detect and identify airport runway signs. Different use cases and variants of this system exhibit different levels of criticality ranging from design assurance level (DAL) D to B. We use the case study to illustrate the challenges of certification according to the current standards, such asDO-178C. We present the system design, data generation, training, and verification in detail and describe how the design assurance objectives can be met for a DAL D variant of the system. We also discuss gaps and potential approaches for the higher design assurance levels.

Avionics↗
NASA NTRS2021

Machine Learning Models to Predict Cognitive Impairment of Rodents Subjected to Space Radiation

This research uses machine-learned computational analyses to predict the cognitive performance impairment of rats induced by irradiation. The experimental data in the analyses is from a rodent model exposed to ≤ 15 cGy of individual Galactic Cosmic Radiation (GCR) ions: 4He, 16O, 28Si, 48Ti, or 56Fe, expected for a Lunar or Mars mission. This work investigates rats at a subject-based level and uses performance scores taken before irradiation to predict impairment in Attentional Set-shifting (ATSET) data post-irradiation. Here, the worst performing rats of the control group define the impairment thresholds based on population analyses via cumulative distribution functions, leading to the labeling of impairment for each subject. A significant finding is the exhibition of a dose-dependent increasing probability of impairment for 1 to 10 cGy of 28Si or 56Fe in the Simple Discrimination (SD) stage of the ATSET, and for 1 to 10 cGy of 56Fe in the Compound Discrimination (CD) stage. On a subject-based level, implementing Machine Learning (ML) classifiers such as the Gaussian Naïve Bayes, Support Vector Machine, and Artificial Neural Networks identifies rats that have a higher tendency for impairment after GCR exposure. The algorithms employ the experimental prescreenperformance scores as multidimensional input features to predict each rodent’s susceptibility to cognitive impairment due to space radiation exposure. The receiver operating characteristic and the precision-recall curves of the ML models show a better prediction of impairment when 56Feis the ion in question in both SD and CD stages. They, however, do not depict impairment due to 4Hein SD and 28Siin CD, suggesting no dose-dependent impairment response in these cases. One key finding of our study is that prescreen performance scores can be used to predict the ATSET performance impairments. This result is significant to crewed space missions as it supports the potential of predicting an astronaut’s impairment in a specific task before spaceflight through the implementation of appropriately trained ML tools. Future research can focus on constructing ML ensemble methods to integrate the findings from the methodologies implemented in this study for morerobust predictionsof cognitive decrements due to space radiation exposure.

space radiation↗
NASA NTRS2022

Classifying Unidentified X-Ray Sources in the Chandra Source Catalog Using A Multiwavelength Machine-Learning Approach

The rapid increase in serendipitous X-ray source detections requires the development of novel approaches to efficiently explore the nature of X-ray sources. If even a fraction of these sources could be reliably classified, it would enable population studies for various astrophysical source types on a much larger scale than currently possible. Classification of large numbers of sources from multiple classes characterized by multiple properties (features) must be done automatically and supervised machine learning (ML) seems to provide the only feasible approach. We perform classification of Chandra Source Catalog version 2.0 (CSCv2) sources to explore the potential of the ML approach and identify various biases, limitations, and bottlenecks that present themselves in these kinds of studies. We establish the framework and present a flexible and expandable Python pipeline, which can be used and improved by others. We also release the training data set of 2941 X-ray sources with confidently established classes. In addition to providing probabilistic classifications of 66,369 CSCv2 sources (21% of the entire CSCv2 catalog), we perform several narrower-focused case studies (high-mass X-ray binary candidates and X-ray sources within the extent of the H.E.S.S. TeV sources) to demonstrate some possible applications of our ML approach. We also discuss future possible modifications of the presented pipeline, which are expected to lead to substantial improvements in classification confidences.

Hui Yang↗
NASA NTRSDate not supplied

Evaluating Meteorological Dust Events and Machine-Learning Based Dust Identification in Geostationary Satellite Imagery

NASA scientists in the Short-term Prediction Research and Transition Center (SPoRT) developed a physically-based machine learning approach to identify dust in satellite imagery with a focus on night-time dust detection (Berndt et al. 201; DustTracker-AI). NASA/NOAA Geostationary Environmental Operational Satellite-16 (GOES-16) imagery was used for training and model inputs. The training, testing and validation data set consists of 28 events in the Southwest United States, capturing dust and null events in the region from 2018-2020.With 83 distinct images and millions of pixels a random forest model was trained and validated, correctly labeling 85% of dust pixels.For the first time, the model was run in near-real time production during the spring of 2022 and dust probability visualizations were made available to NOAA National Weather Service (NWS) forecasters to assess its utility for dust forecasting. Results indicated the model helped increase the confidence in the presence of dust and enabled dust tracking for a longer period of time into the night-time hours. Forecaster assessment and running the model in near real-time allowed for the team to determine the types of events missed, captured, and false alarms. To gain additional context on model performance,the SPoRT team sought to gather more detailed information on the training database(e.g., meteorological characteristics and drivers). The goal of this project was to identify the meteorological drivers for the dust events and create a database which synthesized information from observations, forecaster discussions, and analyses pertaining to the dust events to understand the types of events currently used to train the model. A more detailed meteorological synopsis was created for each dust event in the training, testing, and validation datasets. Following the completion of the database and documentation, the classification details revealed that 88% of the dust events were synoptically driven while mesoscale events were less prevalent in model datasets. Meteorological conditions found such as mixing layer depth and wind velocity had mean values of 645mb and 21kt respectively.With conditions of deep mixed layers and moderate to strong surface winds a mesoscale thunderstorm outflow event was considered and subsequently added to the model training data set to test the impact of additional mesoscale training data. The model was retrained and then qualitatively tested on a sample thunderstorm outflow case that the original model was unable to identify. Preliminary results showed potential that the addition of more mesoscale events included in the training data could help to better identify indistinct and localized dust events.

Connor Welch↗
NASA NTRS2020

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-of-the-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Deep-learning↗